In the last decades, nanocomposite materials have attracted the attention of the research community and private companies for their wide range of applicability and their exceptional mechanical, thermal and electrical properties, making them the best candidates for new innovative applications in automotive, aeronautical and energy industry. This work takes part in the European project MODCOMP (Modified cost effective fibre based structures with improved multi-functionality and performance), in collaboration with ITAINNOVA (Aragaon Institute of Technology), Spain, and the Politecnico of Turin, which purpose is to study, develop and propose fiber-based materials for high value technical applications. The aim of this study is to analyze, through classical molecular dynamics simulations, the effect of the carbon nanotube functionalization with azomethine molecules on mechanical and interfacial properties of nanocomposite materials based on epoxy resin.