Developing high-performance polymer liners and their composites is essential for ensuring the safety and efficiency of type IV high-pressure hydrogen storage tanks. This review provides a thorough analysis of recent innovations in hydrogen gas barrier materials, fabrication techniques, and molecular modeling approaches to minimize hydrogen gas permeation. It examines key polymeric materials, such as polyamide 6 (PA6) and high-density polyethylene (HDPE), and emerging nanofiller reinforcements, such as graphene and montmorillonite clay. Additionally, it discusses manufacturing methods in relation to their effects on liner integrity and permeability. Molecular modeling techniques, especially molecular dynamics simulations, are emphasized as powerful tools for understanding hydrogen transport mechanisms and optimizing the interactions between polymers and fillers. Despite these notable advancements, challenges remain in achieving ultra-low hydrogen gas permeability, long-term stability, and scalable production methods. Future research should focus on developing multifunctional hybrid fillers, enhancing computational modeling frameworks, and designing novel polymer architectures specifically tailored for hydrogen storage applications.