The market of electric and hybrid vehicles (EVs and HEVs) is expanding exponentially in recent years. It serves as a greener solution in the transportation sector as compared to internal combustion engine vehicles’ (ICEVs). Conventional lubricants used for ICEVs are not suitable for the EVs and HEVs as the latter operates on electric motors instead of combustion engines. Performance characteristics such as the electrical conductivity, thermal conductivity and copper compatibility are not considered by the ICEVs lubricant but are important for the EVs and HEVs. In this research, computer-aided molecular design technique is used to design the lubricant that is compatible with the EVs and HEVs. The lubricant properties considered are thermal conductivity, specific heat capacity, viscosity, density, and flash point. Group contribution (GC) property prediction model is utilized to ensure that the desired properties are possessed by the generated lubricant. There are six possible solutions of lubricant being generated and discussed. Other properties such as the electrical conductivity, copper corrosivity etc. are reviewed for future development. Additionally, the advantages and challenges of utilizing GC method in designing EVs and HEVs lubricant are discussed. This research serves as guidance for the comprehensive design of advanced lubricant of EVs and HEVs.