The objective of this study is to use MD simulation to determine the optimal epoxy/hardener system for wetting BNNT surfaces. First, simulations are conducted to parametrize IFF-R for BNNT surfaces. Second, the parametrized IFF-R is used in MD simulations to predict the contact angle values of four epoxy systems on BNNT surfaces at a range of temperatures. Physical insight into the corresponding results are provided by interaction energy calculations of the epoxy chemical groups. The results indicate that epoxy and crosslinking monomer types have a significant impact on wetting characteristics with BNNTs.