In this paper, we conduct a computational quantum mechanic study of two molecules interaction between methyl (·CH3) and hydroxyl (·OH) radicals. The molecular exploration has been focused on the possibility of finding non-bonding interactions (formation of complexes by weak-bond interaction among C–O–H atoms) and the potential energy reaction between those two molecules. It shows that the formed complexes presents in slightly lower potential energy than that of the reactants and/or products. The existence of these complexes could proceed to the further interaction, e.g. reaction of the molecules, as those complexes formed a particular configuration.