Molecular dynamics simulations using COMPASS force field were performed for nickel ferrite and 1,6-heptadiynes molecule. It is found that the interaction in-between 1,6-heptadiynes molecule and nickel ferrite was effectively coordinated with conducting 1,6-heptadiynes. Thus suggesting enriched composite functionalities attributed by interfacial intrinsic interaction mechanisms i.e., atomistic-force-field computation interactions includes bonded as well as non-bonded interactions and atomic charges. Particle and polymer interfacial interaction energies were predicted here by computational modelling which was about Enanoparticle=5.06×1015Kcal/mole to Epolymer=2923.39Kcal/mole. These relative energies suggest that the rendered prediction of electrical and electronic properties such as dielectric constant and conductivity.