1. Epoxy: Tetraglycidyl methylenedianiline (TGMDA or TGDDM) and 4,4'-diaminodiphenyl sulfone (DDS) 2. BMI: Bismaleimidodiphenylmethane (BMPM) and O,O'-diallyl bisphenol A (DABPA) 3. Benzoxazine: Bisphenol-A benzoxazine High-performance polymer-based composite materials are extensively used in aerospace applications because of their excellent thermal and mechanical properties . These three polymer systems are thermosets that are specifically used for structural applications . Molecular modeling studies exploring the thermo-mechanical properties have been previously performed on these specific polymers . However, the influence of the molecular structure on the overall mechanical properties and reinforcement interface characteristics remains largely unexplored. Figure shows the molecular structures of all the modelled monomers.1:1 molar ratios of BMPM to DABPA and TGMDA to DDS were used for the BMI and epoxy polymers, respectively .