Abstract Firstly, this work shows the crosslinking of the Polyurethane/Single Wall Carbon Nanotube/ Polymethyl Methacrylate (PU/SWCNT/PMMA) nanocomposite at 298.15K using the PM3 semi-empirical method (Parameterized Model number 3), where the reaction was spontaneous and endothermic. The log P indicated a hydrophobic character. Subsequently, the Monte Carlo simulation was carried out at 303.15, 313.15 and 323.15K, where the Gibbs free energy and the dipole moment increased. However, the reactions were spontaneous and endothermic. The log P had hydrophobic character. Additionally, the entropy decreased due to the increase in intermolecular forces in the nanocomposite. Furthermore, FTIR analysis had similar vibrational frequencies, which was verified with the electronic distribution. Thus, this nanocomposite would have excellent physical and thermal stability, and it does not have reactions to polar solvents such as water so that it could be used in the human body.