The main aim of this study was to evaluate the adsorption of aflatoxin B1 by nanocellulose conjugated with retinoic acid (NCRA). First, aflatoxin B1 and NCRA were modeled in the Hyperchem software, and then the adsorption of aflatoxin B1 was simulated by the molecular dynamics technique. Second, nanocellulose was synthesized and conjugated with retinoic acid by cross-linker. Third, the adsorption of aflatoxin B1 and NCRA and its release were evaluated at different conditions. Fourth, its adsorption was evaluated in different foodstuffs. Sixth, its toxicity was evaluated on mouse esophageal cells (MECs). Computer-based simulation showed the adsorption of aflatoxin B1 by NCRA. This study showed that the adsorption and release were less affected by temperature and incubation time but highly affected by pH and concentration. Moreover, it was found that NCRA could adsorb aflatoxin B1 in different foodstuffs. Importantly, NCRA had no remarkable toxicity on the MECs.