This study investigated the suppressive eff ects of Armoracia rusticana (AR) and its three main glucosinolates on both free and bound heterocyclic amines (HAs), along with their mechanisms of free radical quenching using density functional theory. Fish patties were supplemented with varying concentrations of AR (0.5%‒1.5%) and glucosinolates (0.005%‒0.015%), showing a dose-dependent inhibition of HAs and concurrent elimination of free radicals and HAs intermediates. Glucobrassicin demonstrated the highest reactivity, which was verified by frontier orbit analysis and conceptual density functional parameters, consistent with experimental findings. Furthermore, the O-H bond connected to the sulfur atom of glucobrassicin possessed the smallest bond dissociation enthalpy (BDE) value, which indicated that this particular hydrogen atom is most susceptible to react with free radicals. Overall, AR and its glucosinolates, especially glucobrassicin, show promise as natural additives for improving food safety and quality.