Hydrogen has a considerable number of uses in society so researchers continue to seek sustainable production methods in terms of the materials involved in the reaction at an appropriate and reasonable cost. In addition to its uses in a wide variety of chemical processes, hydrogen is also one of the new alternatives to energy because its combustion has a very low environmental impact and the heat content of combustion is almost three times the heat content of the same mass of oil fuel. Unfortunately, the majority of hydrogen production systems rely on fossil fuels, so considerable research is required to ensure that such production systems are more sustainable. Sustainability in hydrogen production entails not harming the environment and producing in a clean, safe, reliable, and affordable manner. Traditionally, hydrogen production options have not received much attention from researchers with regard to assessing environmental, economic, and social dimensions. Consequently, we seek in this study to complete a comprehensive evaluation of the sustainability of hydrogen production options through the use of a multi-criteria decision making model. Further, decisions taken by experts in the energy field are subject to uncertainty so this paper suggests a model to evaluate hydrogen production options by a group of experts based on a set of criteria under the neutrosophic environment. The relative importance of the selected criteria is evaluated by the Analytic Hierarchy Process and Complex Proportional Assessment and Evaluation based on Distance from Average Solution are adopted to rank the hydrogen production options. An illustrative case considering seven hydrogen production options was studied to verify the feasibility of the proposed framework, while results comparisons were implemented to indicate the advantages of the hybrid MCDM methods. All the results obtained indicate that the wind electrolysis method is the key to sustainable hydrogen production in the near future, followed by the biomass gasification approach.